2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate

C20H26N4O6S — CID 161429314

IUPAC2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate
SMILESCNc1ccc(O)cc1.CNc1ccc(OS(=O)(=O)O)cc1.Nc1cccc(O)c1N
InChIInChI=1S/C7H9NO4S.C7H9NO.C6H8N2O/c1-8-6-2-4-7(5-3-6)12-13(9,10)11;1-8-6-2-4-7(9)5-3-6;7-4-2-1-3-5(9)6(4)8/h2-5,8H,1H3,(H,9,10,11);2-5,8-9H,1H3;1-3,9H,7-8H2
InChIKeyVXUKLQCSFZVSDK-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.90
Rot. Bonds4

About 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate

2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate (PubChem CID 161429314) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate
PubChem CID161429314
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate
SMILESCNc1ccc(O)cc1.CNc1ccc(OS(=O)(=O)O)cc1.Nc1cccc(O)c1N
InChIInChI=1S/C7H9NO4S.C7H9NO.C6H8N2O/c1-8-6-2-4-7(5-3-6)12-13(9,10)11;1-8-6-2-4-7(9)5-3-6;7-4-2-1-3-5(9)6(4)8/h2-5,8H,1H3,(H,9,10,11);2-5,8-9H,1H3;1-3,9H,7-8H2
InChIKeyVXUKLQCSFZVSDK-UHFFFAOYSA-N
XLogP2.90
TPSA180.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 52.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Metol
CID 5930
3-(Diethylamino)-4-(2-hydroxyanilino)phenol
CID 20384460
Benzene-1,4-diol;bis(4-(methylamino)phenol);sulfuric acid
CID 20485286
Bis(2-(methylamino)phenol);sulfuric acid
CID 22154988
3-(Ethylamino)phenol Hemisulfate
CID 44630284
2,3-Bis(methylamino)phenol
CID 54027072
4-Amino-3-(2-hydroxyanilino)phenol
CID 57003849
N-[2-(N-acetyl-2-hydroxyanilino)-4-hydroxyphenyl]acetamide
CID 57096250
3-Amino-4-(2-hydroxyanilino)phenol
CID 57295435
2,3-Bis(pentylamino)phenol
CID 67225454
2-Aminophenol;4-(methylamino)phenol
CID 67680169
Benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid
CID 67722468

Frequently Asked Questions

What is the IUPAC name of 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate?
The IUPAC name of 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate (CID 161429314) is 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate.
What is the SMILES notation for 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate?
The canonical SMILES for 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate is CNc1ccc(O)cc1.CNc1ccc(OS(=O)(=O)O)cc1.Nc1cccc(O)c1N.
What is the InChIKey of 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate?
The InChIKey is VXUKLQCSFZVSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S.C7H9NO.C6H8N2O/c1-8-6-2-4-7(5-3-6)12-13(9,10)11;1-8-6-2-4-7(9)5-3-6;7-4-2-1-3-5(9)6(4)8/h2-5,8H,1H3,(H,9,10,11);2-5,8-9H,1H3;1-3,9H,7-8H2.
What are the key properties of 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate?
2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate has a molecular weight of 450.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diaminophenol;4-(methylamino)phenol;[4-(methylamino)phenyl] hydrogen sulfate is sourced from PubChem (CID 161429314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).